3-Methyl-2-oxohept-5-ynylphosphonic acid dimethyl ester

Base Information

• Chemical Name: 3-Methyl-2-oxohept-5-ynylphosphonic acid dimethyl ester
• CAS No.: 70073-58-4
• Molecular Formula: C10H17O4P
• Molecular Weight: 232.216
• DSSTox Substance ID: DTXSID70453069
• Mol file: 70073-58-4.mol

Synonyms:70073-58-4;1-Dimethoxyphosphoryl-3-methylhept-5-yn-2-one;3-methyl-2-oxohept-5-ynylphosphonic acid dimethyl ester;Phosphonic acid, (3-methyl-2-oxo-5-heptynyl)-, dimethyl ester;SCHEMBL995538;DTXSID70453069;QAQKMSOVMMCNSE-UHFFFAOYSA-N;MFCD28411592;AKOS025212484;dimethyl 3-methyl-2-oxo-5-heptynylphosphonate;dimethyl 3-methyl-2-oxo-5-heptynyl-phosphonate;dimethyl 3-methyl-2-oxo-hept-5-yne-phosphonate;Dimethyl (3-methyl-2-oxo-hept-5-yne)phosphonate;3-methyl-2-oxohept-5-ynephosphonic acid dimethyl ester;(+/-)-dimethyl (3-methyl-2-oxohept-5-yn-1-yl)phosphonate;3-Methyl-2-oxo-hept-5-yne phosphonic acid dimethyl ester

Chemical Property of 3-Methyl-2-oxohept-5-ynylphosphonic acid dimethyl ester

Chemical Property:

• Boiling Point: 328.0±27.0 °C(Predicted)
• PSA: 62.41000
• Density: 1.099±0.06 g/cm3(Predicted)
• LogP: 2.09090
• Solubility.: DCM, Ethyl Acetate
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 232.08644602
• Heavy Atom Count: 15
• Complexity: 315

Purity/Quality:

99% ^*data from raw suppliers

Dimethyl(3-Methyl-2-oxohept-5-yn-1-yl)phosphonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC#CCC(C)C(=O)CP(=O)(OC)OC
• Uses: Dimethyl (3-Methyl-2-oxohept-5-yn-1-yl)phosphonate is an substituent in the synthesis of Iloprost (I26730o), an synthetic analogue of Prostacyclin (PGI2) used to treat pulmonary arterial hypertension (PAH), scleroderma, Raynaud''s phenomenon and ischemia.

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